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We fully generalize a previously-developed computational geometry tool [1] to perform large-scale simulations of arbitrary two-dimensional faceted surfaces $z = h(x,y)$. Our method uses a three-component facet/edge/junction storage model,…
We use multi-scale modeling to analyze laser-induced fluorescence (LIF) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating density-functional theory based kinetic Monte Carlo simulations…
We suggest a tunable optical device to synthesize Fock states and their superpositions starting from a coherent source. The scheme involves an avalanche triggering photodetector and a ring cavity coupled to a traveling wave through a…
We propose a top-down approach for formation control of heterogeneous multi-agent systems, based on the method of eigenstructure assignment. Given the problem of achieving scalable formations on the plane, our approach globally computes a…
We consider the phase separation of binary fluids in contact with a surface which is preferentially wetted by one of the components of the mixture. We review the results available for this problem and present new numerical results obtained…
Colloidal particles can create reconfigurable nanomaterials, with applications such as color-changing, self-repairing, and self-regulating materials and reconfigurable drug delivery systems. However, top-down methods for manipulating…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
Metals such as silver support surface plasmons: electromagnetic surface excitations localised near the surface which originate from the free electrons of the metal. Surface modes are also observed on highly conducting surfaces perforated by…
Graphite intercalation compounds (GICs) have a variety of functions due to their rich material variations, and thus,innovative methods for their synthesis are desired for practical applications. We have discovered that Na has a catalytic…
Many microorganisms use chemical `signaling' - a quintessential self-organizing strategy in non-equilibrium - that can induce spontaneous aggregation and coordination in behavior. Using synthetic signaling as a design principle, we…
A Cahn-Hilliard-Navier-Stokes system for two-phase flow on an evolving surface with non-matched densities is derived using methods from rational thermodynamics. For a Cahn-Hilliard energy with a singular (logarithmic) potential short time…
Siliconization is widely used as a coating technique to engineer surface properties, such as in the pharmaceutical and medical device industries to lubricate motion, ensure complete dispensation of product, and to inhibit protein adsorption…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
From the laboratory to real-world applications, synthesis of two dimensional (2D) materials requires modular techniques to control morphology, structure, chemistry, and the plethora of exciting properties arising from these nanoscale…
Copper is one of the most extensively studied materials for energy conversion and catalytic systems, with a wide range of other applications from nanophotonics to biotechnology. However, existing synthesis methods are limited with many…
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. In contrast, more subtle selectivities and selectivity trends…
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystals emerge from disordered intermediates which is seemingly at…
Dynamical matching occurs in a variety of important organic chemical reactions. It is observed to be a result of a potential energy surface (PES) having specific geometric features. In particular, a region of relative flatness where…
Starphenes are attractive compounds due to their characteristic physicochemical properties that are inherited from acenes, making them interesting compounds for organic electronics and optics. However, the instability and low solubility of…
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…